# DATE: 2023-12-20 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com
# CITATION: Z. Feng, ..., and W. Ouyang, J. Phys. Chem. C 127(18), 8704 (2023).
# CITATION: Z. Feng, ..., and W. Ouyang, Langmuir 39(50), 18198-18207 (2023).
# Anisotropic Potential (AIP) for water/graphene and water/hBN heterojunctions
# The parameters below are fitted against the PBE + MBD-NL (graphene/water) and SCAN (hBN/water) DFT reference data.

# The parameters for bilayer graphene/graphene, graphene/hBN and hBN/hBN junctions are taken from
# CITATION: Ouyang, Mandelli, Urbakh, Hod, Nano Letters 18, 6009-6016 (2018).
#
# -------------------Repulsion Potential ------------------++++++++++++++ Vdw Potential ++++++++++++++++************
#    beta(A)    alpha    delta(A)  epsilon(meV)  C(meV)        d         sR      reff(A)   C6(meV*A^6)    S    rcut
#
# For water-graphene
C Ow  5.453696  6.181724  1.250255   3.349092     0.687806  9.057065   1.232495   2.775772  100226.555031  1.0  2.0
C Hw  2.553809  9.686644  1.964892  41.776171   -16.300128  9.015685   0.744155   2.415456    7409.128564  1.0  2.0
Ow C  5.453696  6.181724  1.250255   3.349092     0.687806  9.057065   1.232495   2.775772  100226.555031  1.0  1.2
Hw C  2.553809  9.686644  1.964892  41.776171   -16.300128  9.015685   0.744155   2.415456    7409.128564  1.0  1.2

# For water-hBN
N Ow  3.530598  16.377816  1.285374  1.717537    1.339337  24.797794   0.771411   3.928357   33589.850651  1.0  2.0
N Hw  4.029390   5.360546  0.950352 15.945549   -1.486701  10.797276   1.352684   2.293775   41247.181447  1.0  2.0
B Ow  3.907514   7.842519  2.380078 32.122737    1.190485  17.482482   0.788174   2.368217  139539.370785  1.0  2.0
B Hw  3.804966   2.356248  1.114761  9.193309   -5.922514   9.000572   1.334703   1.746122   43796.489158  1.0  2.0
Ow N  3.530598  16.377816  1.285374  1.717537    1.339337  24.797794   0.771411   3.928357   33589.850651  1.0  1.2
Hw N  4.029390   5.360546  0.950352 15.945549   -1.486701  10.797276   1.352684   2.293775   41247.181447  1.0  1.2
Ow B  3.907514   7.842519  2.380078 32.122737    1.190485  17.482482   0.788174   2.368217  139539.370785  1.0  1.2
Hw B  3.804966   2.356248  1.114761  9.193309   -5.922514   9.000572   1.334703   1.746122   43796.489158  1.0  1.2

# For graphene and hydrocarbons
C C   3.205843  7.511126  1.235334  1.528338E-5  37.530428  15.499947  0.7954443  3.681440  25.714535E3   1.0   2.0
H H   3.974540   6.53799  1.080633  0.6700556    0.8333833  15.022371  0.7490632  2.767223  1.6159581E3   1.0   1.2
C H   2.642950  12.91410  1.020257  0.9750012    25.340996  15.222927  0.8115998  3.887324  5.6874617E3   1.0   1.5
H C   2.642950  12.91410  1.020257  0.9750012    25.340996  15.222927  0.8115998  3.887324  5.6874617E3   1.0   1.5

# For hBN
B B   3.143737  9.825139  1.936405   2.7848400   14.495957   15.199263  0.7834022  3.682950  49.498013E3   1.0  2.0
N N   3.443196  7.084490  1.747349   2.9139991   46.508553   15.020370  0.8008370  3.551843  14.810151E3   1.0  2.0
B N   3.295257  7.224311  2.872667   1.3715032    0.4347152  14.594578  0.8044028  3.765728  24.669996E3   1.0  2.0
B H   2.718657  9.214551  3.273063  14.015714    14.760509   15.084752  0.7768383  3.640866  7.9642467E3   1.0  1.5
N B   3.295257  7.224311  2.872667   1.3715032    0.4347152  14.594578  0.8044028  3.765728  24.669996E3   1.0  2.0
H B   2.718657  9.214551  3.273063  14.015714    14.760509   15.084752  0.7768383  3.640866  7.9642467E3   1.0  1.5

# For graphene-hBN
C B  3.303662  10.54415   2.926741  16.719972     0.3571734  15.305254  0.7001581  3.097327  30.162869E3   1.0  2.0
C N  3.253564   8.825921  1.059550  18.344740    21.913573   15.000000  0.7234983  3.013117  19.063095E3   1.0  2.0
B C  3.303662  10.54415   2.926741  16.719972     0.3571734  15.305254  0.7001581  3.097327  30.162869E3   1.0  2.0
N C  3.253564   8.825921  1.059550  18.344740    21.913573   15.000000  0.7234983  3.013117  19.063095E3   1.0  2.0

# The AIPs for other elements are turned off
H Ow  5.453696   6.181724  1.250255  0.000000   0.000000    9.057065   1.232495   2.775772      0.000000   1.0  1.2
H Hw  5.453696   6.181724  1.250255  0.000000   0.000000    9.057065   1.232495   2.775772      0.000000   1.0  1.2
Ow H  5.453696   6.181724  1.250255  0.000000   0.000000    9.057065   1.232495   2.775772      0.000000   1.0  1.2
Hw H  5.453696   6.181724  1.250255  0.000000   0.000000    9.057065   1.232495   2.775772      0.000000   1.0  1.2

Ow Ow 5.453696   6.181724  1.250255  0.000000   0.000000    9.057065   1.232495   2.775772      0.000000   1.0  1.2
Hw Hw 5.453696   6.181724  1.250255  0.000000   0.000000    9.057065   1.232495   2.775772      0.000000   1.0  1.2
Ow Hw 5.453696   6.181724  1.250255  0.000000   0.000000    9.057065   1.232495   2.775772      0.000000   1.0  1.2
Hw Ow 5.453696   6.181724  1.250255  0.000000   0.000000    9.057065   1.232495   2.775772      0.000000   1.0  1.2
